Structure of PDB 3a9v Chain A Binding Site BS01
Receptor Information
>3a9v Chain A (length=528) Species:
118781
(Populus tomentosa) [
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EEFIFRSKLPDIYIPKNLPLHSYVLENLSNHSSKPCLINGANGDVYTYAD
VELTARRVASGLNKIGIQQGDVIMLFLPSSPEFVLAFLGASHRGAIITAA
NPFSTPAELAKHAKASRAKLLITQACYYEKVKDFARESDVKVMCVDSAPD
GCLHFSELTQADENEAPQVDISPDDVVALPYSSGTTGLPKGVMLTHKGLI
TSVAQQVDGDNPNLYFHSEDVILCVLPMFHIYALNSIMLCGLRVGAPILI
MPKFEIGSLLGLIEKYKVSIAPVVPPVMMSIAKSPDLDKHDLSSLRMIKS
GGAPLGKELEDTVRAKFPQARLGQGYGMTEAGPVLAMCLAFAKEPFDIKP
GACGTVVRNAEMKIVDPETGASLPRNQPGEICIRGDQIMKGYLNDPEATS
RTIDKEGWLHTGDIGYIDDDDELFIVDRLKELIKYKGFQVAPAELEALLI
AHPEISDAAVVGLKDEDAGEVPVAFVVKSEKSQATEDEIKQYISKQVIFY
KRIKRVFFIEAIPKAPSGKILRKNLKEK
Ligand information
Ligand ID
AMP
InChI
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
Software
SMILES
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula
C10 H14 N5 O7 P
Name
ADENOSINE MONOPHOSPHATE
ChEMBL
CHEMBL752
DrugBank
DB00131
ZINC
ZINC000003860156
PDB chain
3a9v Chain A Residue 551 [
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Receptor-Ligand Complex Structure
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PDB
3a9v
Crystal structures of a Populus tomentosa 4-coumarate:CoA ligase shed light on its enzymatic mechanisms
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
H234 G306 A307 P308 Y330 G331 M332 T333 D417 K434 K438 Q443
Binding residue
(residue number reindexed from 1)
H230 G302 A303 P304 Y326 G327 M328 T329 D413 K430 K434 Q439
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
S186 S206 H234 T333 E334 K438 Q443 K523
Catalytic site (residue number reindexed from 1)
S182 S202 H230 T329 E330 K434 Q439 K519
Enzyme Commision number
6.2.1.12
: 4-coumarate--CoA ligase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0003824
catalytic activity
GO:0016405
CoA-ligase activity
GO:0016874
ligase activity
View graph for
Molecular Function
External links
PDB
RCSB:3a9v
,
PDBe:3a9v
,
PDBj:3a9v
PDBsum
3a9v
PubMed
20841425
UniProt
Q941M3
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